5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C22H24F4N2O2 — CID 68801557

IUPAC5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(CC1CC1)C(=O)O
InChIInChI=1S/C22H24F4N2O2/c1-3-4-18-21(20(29)30,10-13-5-6-13)19(16(11-27)12(2)28-18)15-8-7-14(23)9-17(15)22(24,25)26/h7-9,13,18-19,28H,3-6,10H2,1-2H3,(H,29,30)
InChIKeyGWLSVQITWUDOHK-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.37
Rot. Bonds6

About 5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68801557) has the molecular formula C22H24F4N2O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is 5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68801557
Molecular FormulaC22H24F4N2O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Name5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCCCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(CC1CC1)C(=O)O
InChIInChI=1S/C22H24F4N2O2/c1-3-4-18-21(20(29)30,10-13-5-6-13)19(16(11-27)12(2)28-18)15-8-7-14(23)9-17(15)22(24,25)26/h7-9,13,18-19,28H,3-6,10H2,1-2H3,(H,29,30)
InChIKeyGWLSVQITWUDOHK-UHFFFAOYSA-N
XLogP5.37
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68801557) is 5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CCCC1NC(C)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(CC1CC1)C(=O)O.
What is the InChIKey of 5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is GWLSVQITWUDOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O2/c1-3-4-18-21(20(29)30,10-13-5-6-13)19(16(11-27)12(2)28-18)15-8-7-14(23)9-17(15)22(24,25)26/h7-9,13,18-19,28H,3-6,10H2,1-2H3,(H,29,30).
What are the key properties of 5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 424.44 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-(cyclopropylmethyl)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68801557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).